CompChem-Database: details for selected entry

DB00497_p0 (528)

FormulaC18H21NO4
MW315.37
InChIKeyBRUQQQPBMZOVGD-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms23
Number_Rings5
Number_Bonds48
Rotat_Bonds2
Unbranched_Chain2
Chiral_Centers4
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP0.29
logP0.9861
PSA59
MR87.4518
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-118.40459
PM7_Total_Energy_ev-3860.93706
PM7_Electronic_Energy_ev-32056.49948
PM7_Dipole_Debye6.20027
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.525
PM7_LUMO_Energy_ev-0.005
PM7_COSMO_Area_square_ang294.79
PM7_COSMO_Volue_cubic_ang359.93
PM7_Electron_Affinity_ev0.005
PM7_Ionization_Energy_ev8.525
PM7_Energy_Gap_ev8.52
PM7_Global_Hardness_ev4.26
PM7_Global_Softness_ev0.2347417840375587
PM7_Chemical_Potential_ev-4.265
PM7_Electronigativity_ev4.265
PM7_Back_Donation_Energy_ev-1.065
PM7_Electrophilicity_ev2.1350029342723005
OPENEYE_Name(3~{S},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a}-hydroxy-9-methoxy-3-methyl-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESc1cc(c2c3c1CC4C5(C3(CCN4C)C(O2)C(=O)CC5)O)OC
Canonical_SMILESCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C
InChI1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
InChI_3D1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
AuxInfo1/0/N:17,18,1,2,9,10,11,12,8,3,7,6,14,4,5,13,15,16,19,20,22,23,21/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;;;s12s14s17;d7;s5s13;s16;s6s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;.834,-2.5336,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;.4035,-2.2792,0;
DuplicatesDB00497_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p0.sdf